![CAS 1219925-58-2 N-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-diMethyl-7-(1-Methylethyl)-1-phenanthrenyl]Methyl]-N’-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1219925-58-2.gif)
CAS RN: 1219925-58-2
N-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-diMethyl-7-(1-Methylethyl)-1-phenanthrenyl]Methyl]-N’-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]-Thiourea
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250920 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1219925-58-2
- Purity/Analytical Methods: >99.0%
1219925-58-2 / 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]thiourea
Basic Information
CAS
1219925-58-2
Multi CAS
No
Molecular Formula
C31H49N3S
Molecular Weight
495.800000
Exact Mass
495.364720
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CNC(=S)N[C@@H]4CCCC[C@H]4N5CCCC5)C
InChI
InChI=1S/C31H49N3S/c1-22(2)23-12-14-25-24(20-23)13-15-28-30(3,16-9-17-31(25,28)4)21-32-29(35)33-26-10-5-6-11-27(26)34-18-7-8-19-34/h12,14,20,22,26-28H,5-11,13,15-19,21H2,1-4H3,(H2,32,33,35)/t26-,27-,28+,30+,31-/m1/s1
InChIKey
QPGCMAOXBNQIEY-CDIQSSHESA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
152.24
TPSA
27.3
LogP / Solubility
WLOGP
6.69
MLOGP
5.92
XLogP3
7.9
Consensus LogP
6.84
Log S (ESOL)
-6.93
Class (ESOL)
Insoluble
Log S (Ali)
-8.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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